NPs Basic Information
|
Name |
sparalide C
|
| Molecular Formula | C9H8O5 | |
| IUPAC Name* |
5,6-dihydroxy-7-methoxy-3H-2-benzofuran-1-one
|
|
| SMILES |
COc1c(O)c(O)cc2c1C(=O)OC2
|
|
| InChI |
InChI=1S/C9H8O5/c1-13-8-6-4(3-14-9(6)12)2-5(10)7(8)11/h2,10-11H,3H2,1H3
|
|
| InChIKey |
FPINXBOVLLSHFQ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 196.16 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.11 | MDCK Permeability: | 0.00000917 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.026 | Plasma Protein Binding (PPB): | 93.71% |
| Volume Distribution (VD): | 0.476 | Fu: | 13.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.607 | CYP1A2-substrate: | 0.761 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.264 | CYP2C9-substrate: | 0.363 |
| CYP2D6-inhibitor: | 0.133 | CYP2D6-substrate: | 0.219 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.067 |
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ADMET: Excretion
| Clearance (CL): | 15.646 | Half-life (T1/2): | 0.912 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.222 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.794 | Maximum Recommended Daily Dose: | 0.073 |
| Skin Sensitization: | 0.925 | Carcinogencity: | 0.682 |
| Eye Corrosion: | 0.126 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.224 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004504 |  |
0.560 | D07MGA |  |
0.286 | ||
| ENC004362 |  |
0.529 | D06GCK |  |
0.274 | ||
| ENC005913 |  |
0.529 | D08SKH |  |
0.254 | ||
| ENC002722 |  |
0.529 | D04FBR |  |
0.250 | ||
| ENC005553 |  |
0.528 | D0E9CD |  |
0.236 | ||
| ENC003935 |  |
0.473 | D0J4IX |  |
0.235 | ||
| ENC001919 |  |
0.472 | D0G4KG |  |
0.230 | ||
| ENC002517 |  |
0.455 | D0L1JW |  |
0.229 | ||
| ENC005914 |  |
0.446 | D0Y7PG |  |
0.227 | ||
| ENC005703 |  |
0.418 | D07MEH |  |
0.225 | ||